[QE-users] xml data file not found in Car-Parrinello molecular dynamics

[Paolo Giannozzi]

To read data from the previous step you need to set ndr = ndw of the
previous step

Paolo

On Thu, Dec 17, 2020 at 8:24 AM Wei Chen <chenwei at ipe.ac.cn> wrote:

> Hello Everyone,
>
>
>
> Greetings!
>
>
>
> I am trying to do the Car-Parrinello molecular dynamics of SiC which consist
> of 64 atoms. I have successfully performed the first run for electronic
> minimization with fixed ions and cell. But when I tried to rerun the
> system  after having minimized the electrons by changing restart mode =
>
> ’from scratch’ to restart mode = ’reset_counters’, I always get the error:
>
>
>
> * System geometry initialization*
>
> *   ------------------------------*
>
>
>
>
> * %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%*
>
> *     Error in routine cp_read_cell (1):*
>
> *     xml data file not found*
>
>
> * %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%*
>
>
>
> *     stopping ...*
>
>
>
> However, I  could find the  data-file-schema.xml in the outdir.
>
>
> In the attachments, SiC_step1.in is the input file for the first run, and
> SiC_step1.1.in is for restart.
>
>
>
> Your response is highly appreciated.
>
>
>
> Best wishes,
>
>
>
> Wei
>
> --
> State Key Laboratory of Multi-Phase Complex Systems
>
> Institute of Process Engineering (IPE)
>
> Chinese Academy of Sciences (CAS)
>
> P.O. Box 353, Beijing 100190, China
>
> Tel: +86-10-8254 4839
>
> Fax: +86-10-6255 8065
>
> Email: chenwei at ipe.ac.cn
> Http://www.mpcs.cn/emms
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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